MMsINC Database Search


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MMsINC code: MMs01551254

Type: Neutral
Formula: C₂₁H₁₆O

SMILES:

O=C(\C=C\c1ccc(cc1)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H16O/c22-21(20-9-5-2-6-10-20)16-13-17-11-14-19(15-12-17)18-7-3-1-4-8-18/h1-16H/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.257 kcal/mol

Physical Properties
Molecular Weight: 284.358 g/mol	logS: -6.38989	SlogP: 5.2497	Reactive groups: 1

Topological Properties
Globularity: 3.00482e-07	Sterimol/B1: 2.09951	Sterimol/B2: 2.10207	Sterimol/B3: 3.46859
Sterimol/B4: 5.73139	Sterimol/L: 18.9163

Surface and Volume Properties
Accessible surface: 559.172	Positive charged surface: 251.886	Negative charged surface: 296.214	Volume: 298.5
Hydrophobic surface: 525.253	Hydrophilic surface: 33.919

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.